Critical behavior of La0.67−y (Sr, Ba, Ca)0.33+y Mn1−x Sn x O3 (x = 0.01, 0.02, y = 0, 0.07) perovskites

The magnetic critical behavior of the manganese perovskite series $ {\text{La}}_{{0.67 - y}} {\left( {{\text{Sr,}}\,\,{\text{Ba,}}\,\,{\text{Ca}}} \right)}_{{0.33 + y}} {\text{Mn}}_{{1 - x}} {\text{Sn}}_{x} {\text{O}}_{3} The magnetic critical behavior of the manganese perovskite series (x = 0.01, 0.02, y = 0, 0.07) is studied by means of dc magnetic measurements and ¹¹⁹Sn M?ssbauer spectroscopy. The structure can be described by a rhombohedral unit cell (space group R–3C) for the samples where the A-site is occupied by La and Sr or La and Ba ions and orthorhombic unit cell (space group Pnma) for the samples where the A-site is occupied by La and Ca ions. Arrott and scaling plots show that the samples, where the A-site is occupied by La and Sr or La and Ba ions, follow the behavior of a conventional second-order ferromagnetic transition. In contrast, the samples that contain La and Ca ions in the A-site show anomalous behavior around Curie point. M?ssbauer measurements show two magnetic phases below T _c. One of them exhibits stronger exchange interactions with more rapid electron transfer between Mn³⁺/Mn⁴⁺, compared to the other.     

Synthesis and characterization of layered perovskite oxides La1 + x Sr2 − x MnCrO7 (x = 0.2, 0.5)

Intergrowth perovskite type complex oxides of composition La_1.2Sr_1.8MnCrO₇ and La_1.5Sr_1.5MnCrO₇ have been synthesized by ceramic method. Rietveld profile analysis shows that the phases crystallize with tetragonal unit cell in the space group I4/mmm. Both the phases behave as insulators in the high temperature region and the linearity of log ρ versus T ^?1/4 plot in the temperature range 150–300 K shows that the electronic conduction occurs by a 3D variable range hopping mechanism. The phases show insulator-metal transition at low temperature which could be due to the mixed valence state of Mn³⁺/Mn⁴⁺ by double exchange mechanism. The ferromagnetic interactions observed for the samples arises from double exchange interaction between Mn ³⁺ and Mn⁴⁺ and Cr³⁺ and Mn³⁺ ions.     

Microstructure and shape memory behaviour of annealed Ti51.5Ni(48.5- x )Cu x ( x = 6.5–20.9) thin films

Ti-rich Ti–Ni–Cu amorphous films (Ti_51.9Ni_41.6Cu_6.5, Ti_51.6Ni_36.8Cu_11.6, Ti_51.5Ni_33.1Cu_15.4 and Ti_51.7Ni_27.4Cu_20.9), formed by sputtering, were annealed at 773, 873 and 973?K for 1?h and their structures and shape memory behaviours investigated. All the films annealed at 773?K for 1?h exhibited Guinier–Preston (GP) zones, but these precipitates were absent after annealing at 873?K or higher. Instead of GP zones, coherent plate precipitates of a Ti₂Cu phase were formed in films annealed at 873?K for 1?h, when the Cu content was between 11.6 to 20.9 at.%. The strain–temperature curves under constant stresses of Ti_51.6Ni_36.8Cu_11.6 and Ti_51.5Ni_33.1Cu_15.4 films showed a two-step deformation associated with the B2???B19???B19′ transformation, whereas Ti_51.9Ni_41.6Cu_6.5 and Ti_51.7Ni_27.4Cu_20.9 films showed a single-step deformation associated with the B2?B19′ and B2?B19 transformations, respectively. The two kinds of plate precipitates, GP zones and a Ti₂Cu phase were found to be effective to increase the critical stress for plastic strain.     

Oxidation of Si(100)2x1 and Gex Si1−x (100)2x1

High resolution electron energy loss Spectroscopy (HREELS), X-ray photoelectron Spectroscopy (XPS) and low energy electron diffraction (LEED) have been used to characterize initial stages of oxidation of Si(100)2x1 and Ge_x Si_1−x (100)2x1 surfaces. Different oxidation stages of Si were identified by measuring Si 2p core level shifts and characteristic vibrations of Si-O-Si complexes. The latter may be described in the framework of continuous random network models.Then,from the experimentally determined frequencies, force constants,average bond angles and bond lengths are determined. Complementary,marker experiments with atomic hydrogen as a probe in conjunction with HREELS were used to determine the local, atomic structure for different stages of oxidation from chemical shifts of Si-H and Ge-H stretching mode intensities, respectively.     

Entangled Eigenvectors of Scalar Fields φ1(x) - φ2(x) and П1(x) + П2(x)

We first demonstrate the precise Einstein-Podolsky-Rosen entanglement, which is inherent in quantum mechanics, in the context of quantum theory of complex scalar fields. We explicitly derive the entangled common eigenstates of φ₁(x) - φ₂(x) and П₁(x) + П₂(x) φ₁and φ₂ are two real components of the complex scalar field, and П₁ and П₂ are the corresponding conjugate fields) in the Fock space. The entangled eigenstates span a complete and orthonormal representation.     

Structural and dielectric anomaly in Na1−XKxNbO3, at x = 0.315

Structural and dielectric properties of sodium-potassium niobate (Na_1?x K_xNbO₃) (0.250?≤?x?≤?0.350) ceramics, prepared by the solid-state reaction method were investigated. Observed dielectric properties show a strong compositional dependence, at all the measured temperatures (from room temperature to 150°C) and frequencies (from 1 to 1000?kHz). In the prepared compositions, the lowest values of dielectric permittivity, loss tangent and electrical conductivity were found, and an anomaly in the shifting pattern of X-ray diffraction (XRD) peaks and change in the slope of a/c vs. x plot were observed at x?=?0.315. The observed structural and dielectric anomaly gives a morphotropic phase boundary-like indication, in Na_1?xK_xNbO₃ system, at x?=?0.315.     

Spin-glass behaviour of novel ternary uranium aluminide U3Co4+ x Al12− x (x = 0.55)

Experimental results on dc and ac susceptibility, magnetization and magnetic relaxation, specific heat, electrical resistivity and magnetoresistivity up to 8?T are reported for the novel ternary uranium aluminide U₃Co_4.55Al_11.45. The temperature dependence of the dc susceptibility shows a cusp at a characteristic temperature T _f?=?8–10?K that depends weakly on the applied magnetic field. The observed pronounced difference between the ZFC and FC magnetizations, as well as the decay in the remanent, both give evidence that a highly irreversible, frozen state is formed below T _f which is reminiscent of spin-glass behaviour. The real and imaginary parts of the ac susceptibility show that the corresponding T _f peaks are only slightly dependent on frequency. Electrical resistivity measured at zero and in fields up to 8?T indicates that the Kondo-like state becomes dominant at temperatures above T _f.     

Spin-reorientation, ferroelectricity, and magnetodielectric effect in YFe(1-x)Mn(x)O3(0.1 ≤ x ≤ 0.40)

We report the observation of magnetoelectric and magnetodielectric effects at different temperatures in Mn-substituted yttrium orthoferrite, YFe(1-x)Mn(x)O(3)(0.1 ≤ x ≤ 0.40). Substitution of Mn in antiferromagnetic YFeO(3)(T(N) = 640 K) induces a first-order spin-reorientation transition at a temperature, T(SR), which increases with x whereas the Néel temperature (T(N)) decreases. While the magnetodielectric effect occurs at T(SR) and T(N), the ferroelectricity appears rather at low temperatures. The origin of magnetodielectric effect is attributed to spin-phonon coupling as evidenced from the temperature dependence of Raman phonon modes. The large magnetocapacitance (18% at 50 kOe) near T(SR) = 320 K and high ferroelectric transition temperature (～115 K) observed for x = 0.4 suggest routes to enhance magnetoelectric effect near room temperature for practical applications.     

Preparation and dielectric study of high-quality PLZT x/65/35 (x = 6,7,8) ferroelectric ceramics

Ferroelectric ceramics are an important class of solid-state materials as they exhibit a wide range of applications. Various compositions of the ferroelectric ceramic (Pb,La)(Zr,Ti)O₃ (known as PLZT) were prepared and their dielectric properties were studied. It is difficult to prepare phase-pure PLZT compounds by the direct solid-state reaction method. Its preparation required the use of a special 'covering method' adopted to facilitate phase formation using the solid-state reaction method. High-quality PLZT samples of different compositions (x/65/35, x=6,7,8) prepared using the 'covering method' without adding any excess PbO (to avoid PbO loss) resulted in single-phase formation. The 8/65/35 composition has yielded a dielectric constant of 11273 at T_C, which is in good agreement with the literature value [1, 2]. Also, as the lanthanum content x was varied from 6 to 8 mole %, T_C decreased and the low-frequency (1 kHz) room-temperature dielectric constant value increased. The present publication gives a detailed account of the evolution of the phase-pure PLZT compositions and their physical properties.     

Probing the structural,bonding, electronic and magnetic properties of transition–metal borazine systems: Co m (borazine) n (m = 1, 2; n = 1–3)

ABSTRACT

The geometrical structures of neutral and anionic Co _m (borazine) _n (m?=?1, 2; n?=?1–3) complexes have been determined by using density functional theory. The results indicate that most of the ground state structures for the complexes are similar to those of Co _m (benzene) _n , which might because borazine is isoelectronic and isostructural to benzene. The frontier molecular orbitals (FMOs) analyses show that their FMOs mainly arise from the 3d/4s electrons of cobalt atoms and the weak π-cloud of borazine molecule. Furthermore, the magnetic moments of complexes were studied and the results revealed that the Co atoms carry most of the magnetic moments. Comparing with the magnetic moment of a free Co atom (3.0μ_B), the magnetic moments of Co atom in most of Co _m (borazine) _n ^0/- complexes are significantly reduced and even quenched except that the Co(borazine) remains unchanged. More importantly, there is a transition FM-to-AFM between neutral and anionic Co₂(borazine)₂. Finally, natural population analyses were performed to insightfully explore the reliable electronic structure properties.     

Novel ternary iron-rich,rare-earth iron silicides: R3(Fe1−x Si x )22 (x ∼ 0.16)

In our search for new ternary rare-earth (R) iron silicon intermetallic compounds, a novel ternary phase with the chemical formula R₃Fe_18.5Si_3.5 has been identified with the RFeSi ratio in the range of 12–1574–7810–12. We have studied compounds with R=Gd, Tb, Dy, Ho, Er, Tm and Lu. All of the samples, except for R=Lu, form the new ternary phase3–22. X-ray diffraction data suggest that for R=Gd and Tb, the crystal structure is the rhombohedral Th₂Zn₁₇-type structure and for R=Dy, Ho, Er and Tm, the hexagonal Th₂Ni₁₇-type structure. We suggest that a 1/4 replacement of the R sites by Fe(Si) dumbbells in the CaCu₅-type structure leads to the new3–22 phase, which is an ordered version of the TbCu₇-type structure.⁵⁷Fe Mössbauer spectroscopy has been used to determine the hyperfine parameters of the⁵⁷Fe nuclei in the3–22 compounds. At 295 K, the average hyperfine field of the new3–22 phase ranges from 19.8 T (R=Ho) to 22.2 T (R=Gd). Thermogravimetric analysis (TGA) of these compounds gives Curie temperatures in the range 467 K (Tm)–549 K (Gd). Furthermore, our Mössbauer analysis enables us to investigate the preferential site occupancy shown by Si in these structures.     

Synthesis and characterization of layered perovskite oxides (La, Sr) n + 1(Ti, Cr) n O3n + 1 (n = 1, 2)

We report here the synthesis of layered perovskite oxides of the composition La_0.5Sr_1.5Ti_0.5Cr_0.5O₄ and LaSr₂TiCrO₇ by conventional solid-state reaction method. Results of XRD analysis show that the phases crystallize with tetragonal unit cell in the space group I4/mmm. Both phases behave as insulators and the linearity of log ρ versus T ^?1/4 plot in the temperature range 150–350 K suggests that the electronic conduction occurs by Mott’s variable range hopping mechanism. The antiferromagnetic interactions observed for the samples arise from Cr³⁺–O–Cr³⁺ superexchange interaction.     

Computational study of the perhalogenated methyl nitrates CX3ONO2, CX x Y3−x ONO2 (X,Y = F,Cl)

Ab initio and density functional theory methods are employed to study the structures, harmonic frequencies, energetics and thermodynamic properties of the perhalogenated methyl nitrates, CX₃ONO₂, CX _x Y_3?x ONO₂ (X, Y =?F, Cl), which may be formed as secondary reactive intermediates in the coupling of the halogenated methylperoxy radicals with NO. Reaction energies are computed with respect to CX₃O₂ +?NO, CX _x Y_3?x O₂ +?NO and CX₃O +?NO₂, CX _x Y_3?x O +?NO₂ radical pair decomposition species. The large heat of formation values calculated indicate the high stabilization achieved upon halogenation of the methyl radical, particularly for the fluorinated compounds. Thus, the halogenated methyl nitrates which appear in the oxidation chain of halomethanes can be thermally deactivated under suitable temperature and pressure conditions and act as reservoir compounds for the halogenated methylperoxy radicals, CX₃O₂, CX _x Y_3?x O₂ and NO, in the troposphere. The computational investigation also demonstrates the significant structural changes caused by the halogen electron withdrawing effect, compared with the methyl analogue, CH₃ONO₂.     

粉末晶体(ZrO2)x(Bi2O3)1-x(x=1.0, 0.97) 晶体结构分析

为了确定ZrO2和(ZrO2)0.97(Bi2O3)0.03的晶体结构和原子热振动各向同性温度因子B,对该粉末晶体进行X射线衍射实验,建立了晶体结构模型,进行晶体结构分析。首先,采用共沉淀法和高温固相烧结法制备了纳米氧化锆ZrO2和(ZrO2)0.97(Bi2O3)0.03粉末晶体,接着,使用X射线测试仪对两种样品进行了衍射实验（XRD）,利用Rietveld 精修方法的 RIETAN-2000程序对所得实验结果进行了晶体结构分析,获得了晶体结构参量和原子热振动各向同性温度因子B。通过Maximum Entropy Method（MEM）解析得到了粉末晶体(ZrO2)x(Bi2O3)1-x(x=1.0,0.97)的等高电子密度分布可视化图谱。结果表明,(ZrO2)0.97(Bi2O3)0.03的晶胞体积比ZrO2的晶胞体积大分别为140.6850 Å3和140.5637Å3;ZrO2晶体的原子热振动各向同性温度因子B(Zr)、BO(1)、BO(2)和 B（Bi）分别为0.690、0.269、 0.178 和 0 Å2,(ZrO2)0.97(Bi2O3)0.03晶体的分别为0.460 、0.583 、0.121 和0.581 Å2。 确定了(ZrO2)0.97(Bi2O3)0.03的晶体结构属于单斜晶系,实现了等高电子密度分布三维（3D）和二维（2D）的可视化,进一步确定了晶体结构和原子位置。     

Optical spectroscopy and electronic structure of compounds HoNi5 − x Al x (x = 0, 1, 2)

The optical properties of the compounds HoNi_{5 ? x} Al _x (x = 0, 1, 2) have been investigated using the ellipsometric method in the wavelength range from 0.22 to 16 μm. The electronic structure of these intermetallic compounds has been calculated in the local electron-spin density approximation with the correction for strong electronic interactions in the 4f shell of the holmium ions. The experimental dispersion dependences of optical conductivity in the region of interband light absorption have been interpreted based on the results of the calculation of the electron density of states. The plasma and relaxation frequencies of electrons have been determined.     

FeP(Im)−AB bonding energies evaluated with a large number of density functionals (P = porphine,Im = imidazole,AB = CO,NO, and O2)

Sixty-four density functionals, ranging from GGA, meta-GGA, hybrid GGA to hybrid meta-GGA, were tested to evaluate the FeP(Im)–AB bonding energies (E _bond) in the heme model complexes FeP(Im)(AB) (P?=?porphine, Im?=?imidazole, AB?=?CO, NO, and O₂). The results indicate that an accurate prediction of E _bond for the various ligands to heme is difficult with the DFT methods; usually, a functional successful for one system does not perform equally well for other system(s). Relatively satisfactory results for the various FeP(Im)–AB bonding energies are obtained with the meta-GGA functionals BLAP3 and Bmτ1; they yield E _bond values of ca. 1.1, 1.2, and 0.4?eV for AB?=?CO, NO, and O₂, respectively, which are in reasonable agreement with experimental data (0.78–0.85?eV for CO, 0.99?eV for NO, and 0.44???0.53?eV for O₂). The other functionals show more or less deficiency for one or two of the systems. The performances of the various functionals in describing the spin-state energetics of the five-coordinate FeP(Im) complex were also examined.     

Mo(d,x)~(95m)Tc,Mo(d,x)~(96g),Tc和Mo(d,x)~(97)Tc反应的激发函数

用活化法和迭靶技术,测量了入射氘核能量从3.2到13.3MeV范围内,Mo(d,x)~(95m)Tc,Mo(d,x)~(96g)Tc和Mo(d,x)~(97m)Tc反应的激发函数,并与复合核统计模型理论计算作了比较。     

Observation of negative photoconductivity in (ZnO)x(CdO)1−x films

In this study, (ZnO)_x(CdO)_1?x films were prepared by ultrasonic spray pyrolysis (USP) technique at a substrate temperature of 400 °C. X-ray diffraction patterns of the films indicate that the (ZnO)_x(CdO)_1?x films have hexagonal wurtzite and cubic structure for the constituent materials. A decrease in the average transmission with increasing quantity of the cadmium acetate dehydrate in the sprayed solution was observed. The photoconductivity transients were performed using UV light, which has 360 nm wavelength. After light cut off, conductivity changed slowly, and the decay time was thousands of seconds. The films with x=0.2 and 0 exhibited negative photoconductivity. Temperature-dependent photoconductivity and dark conductivity measurements were performed and negative photoconductivity was also observed for the same films (x=0.2 and 0). Photoluminescence measurements were performed and band-to-band excitation energies of (ZnO)_x(CdO)_1?x films were determined. Band gap of the pure CdO film was found as 3.11 eV, interestingly.     

Thermoelectric power of Ba(Fe1−x Co x )2As2 (0 ≤ x ≤ 0.05) and Ba(Fe1−x Rh x )2As2 (0 ≤ x ≤ 0.171)

Temperature-dependent, in-plane, thermoelectric power data are presented for single crystals of Ba(Fe_1?x Co _x )₂As₂ (0?≤?x?≤?0.05) and Ba(Fe_1?x Rh _x )₂As₂ (0?≤?x?≤?0.171). Given that previous thermoelectric power and angle resolved photoemission spectroscopy studies of Ba(Fe_1?x Co _x )₂As₂ delineated a rather large Co-concentration range for Lifshitz transitions to occur, and the underdoped side of the phase diagram is poorly explored, new measurements of thermoelectric power on tightly spaced concentrations of Co, 0?≤?x?≤?0.05, were carried out. The data suggest evidence of a Lifshitz transition, but instead of a discontinuous jump in thermoelectric power in the range 0?≤?x?≤?0.05, a more gradual evolution in the S(T) plots as x is increased was observed. The thermoelectric power data of Ba(Fe_1?x Rh _x )₂As₂ show very similar behavior to that of Co substituted BaFe₂As₂. The previously outlined T–x phase diagrams for both systems are further confirmed by these thermoelectric power data.     

Lattice,electrical, and magnetic effects in lanthanum manganites La1−x Sr x MnO3 (x = 0.125, 0.150, 0.175)

The temperature dependences of the velocities of transverse and longitudinal hypersound in lanthanum strontium manganites of the composition La_1−x Sr _x MnO₃ (x = 0.125, 0.150, 0.175) have been measured at frequencies of 0.5–0.7 GHz. The structural phase transitions have been revealed, and their positions have been confirmed by data on the electrical resistance and magnetic measurements performed using the same samples. The results obtained have been analyzed in the framework of the model of competing Jahn-Teller distortions and magnetic ordering. The anomalies observed in the behavior of the velocities of longitudinal hypersound have been attributed to the local Jahn-Teller distortions, and their suppression due to the magnetic ordering has been considered a possible factor responsible for the colossal magnetoresistance.